1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C21H25BrN6 — CID 111016653

IUPAC1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H25BrN6/c1-2-23-20(24-14-19-27-26-18-6-3-4-13-28(18)19)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h3-4,6-10,13H,2,5,11-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyKKMQKJQYSSWDKE-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.67
Rot. Bonds6

About 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111016653) has the molecular formula C21H25BrN6 and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111016653
Molecular FormulaC21H25BrN6
Molecular Weight441.38 g/mol
Exact Mass440.13
IUPAC Name1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C21H25BrN6/c1-2-23-20(24-14-19-27-26-18-6-3-4-13-28(18)19)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h3-4,6-10,13H,2,5,11-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyKKMQKJQYSSWDKE-UHFFFAOYSA-N
XLogP3.67
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015621
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111650055
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015305
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015281
4-bromo-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111016449
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111497245
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-(2-cyclohexylethyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014525
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111852550
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013751

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111016653) is 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is KKMQKJQYSSWDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6/c1-2-23-20(24-14-19-27-26-18-6-3-4-13-28(18)19)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h3-4,6-10,13H,2,5,11-12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 441.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111016653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).